3-[(R)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one

C29H35N7O2 — CID 1159858

IUPAC3-[(R)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C29H35N7O2/c1-38-24-13-12-22-18-25(29(37)30-26(22)19-24)27(28-31-32-33-36(28)20-21-8-4-2-5-9-21)35-16-14-34(15-17-35)23-10-6-3-7-11-23/h2,4-5,8-9,12-13,18-19,23,27H,3,6-7,10-11,14-17,20H2,1H3,(H,30,37)/t27-/m1/s1
InChIKeyDGGDVMLSNCQZHT-HHHXNRCGSA-N
MW513.65 g/mol
LogP3.61
Rot. Bonds7

About 3-[(R)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one

3-[(R)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 1159858) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 3-[(R)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(R)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
PubChem CID1159858
Molecular FormulaC29H35N7O2
Molecular Weight513.65 g/mol
Exact Mass513.29
IUPAC Name3-[(R)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C29H35N7O2/c1-38-24-13-12-22-18-25(29(37)30-26(22)19-24)27(28-31-32-33-36(28)20-21-8-4-2-5-9-21)35-16-14-34(15-17-35)23-10-6-3-7-11-23/h2,4-5,8-9,12-13,18-19,23,27H,3,6-7,10-11,14-17,20H2,1H3,(H,30,37)/t27-/m1/s1
InChIKeyDGGDVMLSNCQZHT-HHHXNRCGSA-N
XLogP3.61
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(R)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 3183279
3-[(R)-(1-benzyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 1159946
3-[(S)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 1145897
3-[(S)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one
CID 1160137
3-[(1-benzyltetrazol-5-yl)-morpholin-4-ylmethyl]-7-methoxy-1H-quinolin-2-one
CID 3175526
1-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-cyclopentylpiperazine
CID 3209716
3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 3183342
3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-7-methyl-1H-quinolin-2-one
CID 3182662
3-[(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 3183336
3-[(R)-azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 1375314
6-methoxy-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-1H-quinolin-2-one
CID 1159678
3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 1160024

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(R)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one (CID 1159858) is 3-[(R)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(R)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(R)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one is COc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[(R)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one?
The InChIKey is DGGDVMLSNCQZHT-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-38-24-13-12-22-18-25(29(37)30-26(22)19-24)27(28-31-32-33-36(28)20-21-8-4-2-5-9-21)35-16-14-34(15-17-35)23-10-6-3-7-11-23/h2,4-5,8-9,12-13,18-19,23,27H,3,6-7,10-11,14-17,20H2,1H3,(H,30,37)/t27-/m1/s1.
What are the key properties of 3-[(R)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one?
3-[(R)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 513.65 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 1159858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).